N-[[5-(3-chlorophenyl)-1H-pyrazol-4-yl]methyl]-2-methoxyethanamine

C13H16ClN3O — CID 79484935

IUPACN-[[5-(3-chlorophenyl)-1H-pyrazol-4-yl]methyl]-2-methoxyethanamine
SMILESCOCCNCc1cn[nH]c1-c1cccc(Cl)c1
InChIInChI=1S/C13H16ClN3O/c1-18-6-5-15-8-11-9-16-17-13(11)10-3-2-4-12(14)7-10/h2-4,7,9,15H,5-6,8H2,1H3,(H,16,17)
InChIKeyVXPQKZLLVMFIIZ-UHFFFAOYSA-N
MW265.74 g/mol
LogP2.47
Rot. Bonds6

About N-[[5-(3-chlorophenyl)-1H-pyrazol-4-yl]methyl]-2-methoxyethanamine

N-[[5-(3-chlorophenyl)-1H-pyrazol-4-yl]methyl]-2-methoxyethanamine (PubChem CID 79484935) has the molecular formula C13H16ClN3O and a molecular weight of 265.74 g/mol. Its IUPAC name is N-[[5-(3-chlorophenyl)-1H-pyrazol-4-yl]methyl]-2-methoxyethanamine.

Molecular Properties

Compound NameN-[[5-(3-chlorophenyl)-1H-pyrazol-4-yl]methyl]-2-methoxyethanamine
PubChem CID79484935
Molecular FormulaC13H16ClN3O
Molecular Weight265.74 g/mol
Exact Mass265.10
IUPAC NameN-[[5-(3-chlorophenyl)-1H-pyrazol-4-yl]methyl]-2-methoxyethanamine
SMILESCOCCNCc1cn[nH]c1-c1cccc(Cl)c1
InChIInChI=1S/C13H16ClN3O/c1-18-6-5-15-8-11-9-16-17-13(11)10-3-2-4-12(14)7-10/h2-4,7,9,15H,5-6,8H2,1H3,(H,16,17)
InChIKeyVXPQKZLLVMFIIZ-UHFFFAOYSA-N
XLogP2.47
TPSA49.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.74
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[[5-(3,4-difluorophenyl)-1H-pyrazol-4-yl]methyl]-2-methoxyethanamine
CID 79485108
N-[[5-(3-methoxyphenyl)-1H-pyrazol-4-yl]methyl]propan-1-amine
CID 47271559
4-[4-[(2-methoxyethylamino)methyl]-1H-pyrazol-5-yl]benzonitrile
CID 79485589
N'-(2-methoxyethyl)-N'-methyl-N-[(5-phenyl-1H-pyrazol-4-yl)methyl]ethane-1,2-diamine
CID 62843067
[5-(3-chlorophenyl)-1H-pyrazol-4-yl]methanamine
CID 79484478
2-[[[5-(3-chlorophenyl)-1H-pyrazol-4-yl]methylamino]methyl]-2-ethylbutanoic acid
CID 122128901
N-[[5-(2-iodophenyl)-1H-pyrazol-4-yl]methyl]-2-methoxyethanamine
CID 79485192
N-[[5-(furan-2-yl)-1H-pyrazol-4-yl]methyl]-2-methoxyethanamine
CID 79484773
2-[5-(3-chlorophenyl)-1H-pyrazol-4-yl]ethanamine
CID 23005889
2-[5-(3-chlorophenyl)-1H-pyrazol-4-yl]acetic acid
CID 105498355
N-[[5-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl]propan-1-amine
CID 4538755
2-methoxy-N-[[5-(2-nitrophenyl)-1H-pyrazol-4-yl]methyl]ethanamine
CID 79484853

Frequently Asked Questions

What is the IUPAC name of N-[[5-(3-chlorophenyl)-1H-pyrazol-4-yl]methyl]-2-methoxyethanamine?
The IUPAC name of N-[[5-(3-chlorophenyl)-1H-pyrazol-4-yl]methyl]-2-methoxyethanamine (CID 79484935) is N-[[5-(3-chlorophenyl)-1H-pyrazol-4-yl]methyl]-2-methoxyethanamine.
What is the SMILES notation for N-[[5-(3-chlorophenyl)-1H-pyrazol-4-yl]methyl]-2-methoxyethanamine?
The canonical SMILES for N-[[5-(3-chlorophenyl)-1H-pyrazol-4-yl]methyl]-2-methoxyethanamine is COCCNCc1cn[nH]c1-c1cccc(Cl)c1.
What is the InChIKey of N-[[5-(3-chlorophenyl)-1H-pyrazol-4-yl]methyl]-2-methoxyethanamine?
The InChIKey is VXPQKZLLVMFIIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN3O/c1-18-6-5-15-8-11-9-16-17-13(11)10-3-2-4-12(14)7-10/h2-4,7,9,15H,5-6,8H2,1H3,(H,16,17).
What are the key properties of N-[[5-(3-chlorophenyl)-1H-pyrazol-4-yl]methyl]-2-methoxyethanamine?
N-[[5-(3-chlorophenyl)-1H-pyrazol-4-yl]methyl]-2-methoxyethanamine has a molecular weight of 265.74 g/mol, XLogP of 2.47, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(3-chlorophenyl)-1H-pyrazol-4-yl]methyl]-2-methoxyethanamine is sourced from PubChem (CID 79484935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).